(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride

C23H32ClNO7 — CID 67670326

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride (PubChem CID 67670326) has the molecular formula C23H32ClNO7 and a molecular weight of 469.96 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride.

Molecular Properties

• Compound Name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride
• PubChem CID: 67670326
• Molecular Formula: C23H32ClNO7
• Molecular Weight: 469.96 g/mol
• Exact Mass: 469.19
• IUPAC Name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride
• SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CC(CCN1CCOCC1)C(=O)O)C(=O)OC2.Cl
• InChI: InChI=1S/C23H31NO7.ClH/c1-14(12-16(22(26)27)6-7-24-8-10-30-11-9-24)4-5-17-20(25)19-18(13-31-23(19)28)15(2)21(17)29-3;/h4,16,25H,5-13H2,1-3H3,(H,26,27);1H/b14-4+
• InChIKey: IYZFOIAYYVWJDQ-BIZGWHPPSA-N
• XLogP: 3.10
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.96
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride?

The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride (CID 67670326) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride.

What is the SMILES notation for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride?

The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride is COc1c(C)c2c(c(O)c1C/C=C(\C)CC(CCN1CCOCC1)C(=O)O)C(=O)OC2.Cl.

What is the InChIKey of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride?

The InChIKey is IYZFOIAYYVWJDQ-BIZGWHPPSA-N. The full InChI is InChI=1S/C23H31NO7.ClH/c1-14(12-16(22(26)27)6-7-24-8-10-30-11-9-24)4-5-17-20(25)19-18(13-31-23(19)28)15(2)21(17)29-3;/h4,16,25H,5-13H2,1-3H3,(H,26,27);1H/b14-4+;.

What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride?

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride has a molecular weight of 469.96 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride is sourced from PubChem (CID 67670326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).